Information card for entry 7131295

Structure parameters

• Chemical name: Di-nuclear complex of copper(I) iodide with tris(2-pyridyl) phosphine and triphenylphosphine (acetonitrile solvate)
• Formula: C53 H45 Cu2 I2 N4 P3
• Calculated formula: C53 H45 Cu2 I2 N4 P3
• SMILES: I[Cu](I)([P]12c3[n]([Cu]([P](c4ccccc4)(c4ccccc4)c4ccccc4)([n]4c1cccc4)[n]1ccccc21)cccc3)[P](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
• Title of publication: A new subclass of copper(I) hybrid emitters showing TADF with near-unity quantum yields and a strong solvatochromic effect.
• Authors of publication: Baranov, Andrey Yu; Rakhmanova, Mariana I.; Hei, Xiuze; Samsonenko, Denis G.; Stass, Dmitri V.; Bagryanskaya, Irina Yu; Ryzhikov, Maxim R.; Fedin, Vladimir P.; Li, Jing; Artem'ev, Alexander V.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 20
• Pages of publication: 2923 - 2926
• a: 19.356 ± 0.0015 Å
• b: 14.3616 ± 0.0012 Å
• c: 20.5605 ± 0.0018 Å
• α: 90°
• β: 118.06 ± 0.003°
• γ: 90°
• Cell volume: 5043.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No